2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate

C35H44F2N4O2+2 — CID 91391268

About 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate

2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate (PubChem CID 91391268) has the molecular formula C35H44F2N4O2+2 and a molecular weight of 590.76 g/mol. Its IUPAC name is 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate
• PubChem CID: 91391268
• Molecular Formula: C35H44F2N4O2+2
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate
• SMILES: C=CC1(CC)C(CCOC(=O)c2n(C)cc[n+]2C)c2cc(F)c(C#N)c(F)c2-c2cc(CCCC(C)CCCC)cc[n+]21
• InChI: InChI=1S/C35H44F2N4O2/c1-7-10-12-24(4)13-11-14-25-15-17-41-30(21-25)31-26(22-29(36)27(23-38)32(31)37)28(35(41,8-2)9-3)16-20-43-34(42)33-39(5)18-19-40(33)6/h8,15,17-19,21-22,24,28H,2,7,9-14,16,20H2,1,3-6H3/q+2
• InChIKey: PPUPPLRUEWEJRP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 62.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate?

The IUPAC name of 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate (CID 91391268) is 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate.

What is the SMILES notation for 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate?

The canonical SMILES for 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate is C=CC1(CC)C(CCOC(=O)c2n(C)cc[n+]2C)c2cc(F)c(C#N)c(F)c2-c2cc(CCCC(C)CCCC)cc[n+]21.

What is the InChIKey of 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate?

The InChIKey is PPUPPLRUEWEJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N4O2/c1-7-10-12-24(4)13-11-14-25-15-17-41-30(21-25)31-26(22-29(36)27(23-38)32(31)37)28(35(41,8-2)9-3)16-20-43-34(42)33-39(5)18-19-40(33)6/h8,15,17-19,21-22,24,28H,2,7,9-14,16,20H2,1,3-6H3/q+2.

What are the key properties of 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate?

2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate has a molecular weight of 590.76 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-cyano-6-ethenyl-6-ethyl-9,11-difluoro-2-(4-methyloctyl)-7H-benzo[a]quinolizin-5-ium-7-yl]ethyl 1,3-dimethylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 91391268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).